ChemSpider 2D Image | N-Cyclopropyltetrahydro-2H-pyran-4-amine | C8H15NO

N-Cyclopropyltetrahydro-2H-pyran-4-amine

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID5360118

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-Pyran-4-amine, N-cyclopropyltetrahydro- [ACD/Index Name]
N-Cyclopropyl-N-tetrahydro-2H-pyran-4-ylamine
N-Cyclopropyltetrahydro-2H-pyran-4-amin [German] [ACD/IUPAC Name]
N-Cyclopropyltetrahydro-2H-pyran-4-amine [ACD/IUPAC Name]
N-Cyclopropyltétrahydro-2H-pyran-4-amine [French] [ACD/IUPAC Name]
[211814-16-3]
211814-16-3 [RN]
'211814-16-3
2H-3,4,5,6-tetrahydropyran-4-ylcyclopropylamine
4-(Cyclopropylamino)tetrahydro-2H-pyran, 4-(Cyclopropylamino)oxane
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06658420 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10553]
    • Safety:

      20/21/22 Novochemy [NC-10553]
      20/21/36/37/39 Novochemy [NC-10553]
      GHS07; GHS09 Novochemy [NC-10553]
      H332; H403 Novochemy [NC-10553]
      IRRITANT Matrix Scientific 016091
      Irritant SynQuest 4H31-1-15, 85926
      P332+P313; P305+P351+P338 Novochemy [NC-10553]
      Warning Novochemy [NC-10553]
      Xn Novochemy [NC-10553]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 219.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 81.4±14.8 °C
Index of Refraction: 1.493
Molar Refractivity: 40.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 21 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 138.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.346  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.861e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8525e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4868
   Biowin2 (Non-Linear Model)     :   0.2115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.3138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1149
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.1 Pa (0.316 mm Hg)
  Log Koa (Koawin est  ): 7.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-008 
       Octanol/air (Koa) model:  4.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-006 
       Mackay model           :  5.7E-006 
       Octanol/air (Koa) model:  0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9555 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.09
      Log Koc:  1.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.182 (BCF = 1.521)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+004  hours   (1479 days)
    Half-Life from Model Lake : 3.874E+005  hours   (1.614E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           2.27         1000       
   Water     38.5            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0799          3.24e+003    0          
     Persistence Time: 441 hr




                    

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